DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach



Khemchandani, Yash, O'Hagan, Stephen, Samanta, Soumitra, Swainston, Neil ORCID: 0000-0001-7020-1236, Roberts, Timothy J, Bollegala, Danushka ORCID: 0000-0003-4476-7003 and Kell, Douglas B ORCID: 0000-0001-5838-7963
(2020) DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach. Journal of Cheminformatics, 12 (1).

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Item Type: Article
Uncontrolled Keywords: Cheminformatics, Deep learning, Generative methods, QSAR, Reinforcement learning
Depositing User: Symplectic Admin
Date Deposited: 05 Oct 2020 07:49
Last Modified: 24 Nov 2021 06:10
DOI: 10.1186/s13321-020-00454-3
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3103438